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benroberts999 / ampsci

A c++ program for high-precision atomic structure calculations of one and two valence systems. Uses Hartree-Fock + correlation potential method. Can calculate ionisation cross sections with large of energy/momentum transfer.
https://ampsci.dev
MIT License
20 stars 7 forks source link

Numerics #44

Open benroberts999 opened 2 months ago

benroberts999 commented 2 months ago

Best option is a re-write of the integration and Dirac ODE methods.

particularly, additivePIntegral(), required for homogeneous, is very sensitive to method, and not 100% sure method is optimal!

Affects TDHF the most, but also just HF!